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24165-66-0 molecular structure
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1-(2-chlorophenyl)but-3-en-1-ol

ChemBase ID: 144745
Molecular Formular: C10H11ClO
Molecular Mass: 182.64674
Monoisotopic Mass: 182.04984265
SMILES and InChIs

SMILES:
C=CCC(c1ccccc1Cl)O
Canonical SMILES:
C=CCC(c1ccccc1Cl)O
InChI:
InChI=1S/C10H11ClO/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7,10,12H,1,5H2
InChIKey:
BFIIUQFVPDIOLQ-UHFFFAOYSA-N

Cite this record

CBID:144745 http://www.chembase.cn/molecule-144745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)but-3-en-1-ol
IUPAC Traditional name
1-(2-chlorophenyl)but-3-en-1-ol
Synonyms
1-(2-Chlorophenyl)-3-buten-1-ol
1-(2-氯苯基)-3-丁烯-1-醇
CAS Number
24165-66-0
MDL Number
MFCD03427116
PubChem SID
24879080
162238957
PubChem CID
346412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
550930 external link Add to cart Please log in.
Data Source Data ID
PubChem 346412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.210997  H Acceptors
H Donor LogD (pH = 5.5) 2.8896189 
LogD (pH = 7.4) 2.8896189  Log P 2.8896189 
Molar Refractivity 51.2666 cm3 Polarizability 19.931198 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
31-35 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H4CH(OH)CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550930 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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